1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H24N2O5S — CID 134247765

IUPAC1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILES[2H]C([2H])([2H])C(O)(c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1)C([2H])([2H])[2H]
InChIInChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)/i1D3,2D3
InChIKeyHUUSXLKCTQDPGL-WFGJKAKNSA-N
MW410.52 g/mol
LogP2.99
Rot. Bonds6

About 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 134247765) has the molecular formula C20H24N2O5S and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID134247765
Molecular FormulaC20H24N2O5S
Molecular Weight410.52 g/mol
Exact Mass410.18
IUPAC Name1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILES[2H]C([2H])([2H])C(O)(c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1)C([2H])([2H])[2H]
InChIInChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)/i1D3,2D3
InChIKeyHUUSXLKCTQDPGL-WFGJKAKNSA-N
XLogP2.99
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 134247765) is 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is [2H]C([2H])([2H])C(O)(c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1)C([2H])([2H])[2H].
What is the InChIKey of 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is HUUSXLKCTQDPGL-WFGJKAKNSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)/i1D3,2D3.
What are the key properties of 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 410.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 134247765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).